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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1CSc1cccc c1)C)C |
| InChI: | InChI=1/C29H41N3O3S2/c1-19(28(34)30-11-12-32-13-15-35-16-14-32)22-9-10-29(3)17-23-26(20(2)25(29)27(22)33)31-24(37-23)18-36-21-7-5-4-6-8-21/h4-8,19-20,22,25,27,33H,9-18H2,1-3H3,(H,30,34)/p+1/t19-,20-,22-,25+,27-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.805 g/mol | logS: -5.43088 | SlogP: 3.42217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420407 | Sterimol/B1: 2.1574 | Sterimol/B2: 3.80838 | Sterimol/B3: 5.15536 | |||
| Sterimol/B4: 6.96944 | Sterimol/L: 27.6082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 890.644 | Positive charged surface: 630.501 | Negative charged surface: 260.142 | Volume: 539 | |||
| Hydrophobic surface: 708.315 | Hydrophilic surface: 182.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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